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ZnCu3Pd5

Alexandria ALEX

Alex-ID: agm003563802 · Space group: C2/m (#12)

Basic Information

Formula
ZnCu3Pd5
Alex-ID
agm003563802
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.11
ų
Cell a
5.5566
Å
Cell b
5.5566
Å
Cell c
9.6406
Å
α angle
85.67
°
β angle
85.67
°
γ angle
81.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu3Pd5
Zn
2.00 · 11.1%
Cu
6.00 · 33.3%
Pd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4195
eV/atom
Formation energy
0.1991
eV/atom
Corrected total energy
-75.8599
eV
Raw total energy
-75.8599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
13.8567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_189_spg12

Decomposition

ZnPd8 ZnCu3Pd4 CuPd3

Computed at

2022-03-24 21:24:14.036540

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003563802).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003563802
data_agm003563802
_cell_length_a     5.55664
_cell_length_b     5.55664
_cell_length_c     9.64058
_cell_angle_alpha  85.67244
_cell_angle_beta   85.67244
_cell_angle_gamma  81.74440
_cell_volume       293.11047
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.03254 0.03254 0.74344 1.00000
  Zn2 Zn 0.96746 0.96746 0.25656 1.00000
  Cu1 Cu 0.74911 0.74911 0.88269 1.00000
  Cu2 Cu 0.71141 0.71141 0.46176 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.00000 0.00000 0.50000 1.00000
  Cu5 Cu 0.25089 0.25089 0.11731 1.00000
  Cu6 Cu 0.28859 0.28859 0.53824 1.00000
  Pd1 Pd 0.98547 0.39596 0.33201 1.00000
  Pd2 Pd 0.32146 0.67854 0.00000 1.00000
  Pd3 Pd 0.72509 0.72509 0.14349 1.00000
  Pd4 Pd 0.46184 0.46184 0.30624 1.00000
  Pd5 Pd 0.53816 0.53816 0.69376 1.00000
  Pd6 Pd 0.27491 0.27491 0.85651 1.00000
  Pd7 Pd 0.39596 0.98547 0.33201 1.00000
  Pd8 Pd 0.67854 0.32146 0.00000 1.00000
  Pd9 Pd 0.01453 0.60404 0.66799 1.00000
  Pd10 Pd 0.60404 0.01453 0.66799 1.00000
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